Two amine, one boron TS, Cl rotamer, G = -2324.291290 (without methanol)

DOI: 10.14469/hpc/11894 Metadata

Created: 2022-11-19 14:52

Last modified: 2022-11-20 10:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Snge-B-two-amine-2439.890329.gjf 4KB chemical/x-gaussian-input Gaussian input file
Snge-B-two-amine-2439.890329.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 21MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 11KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11700 Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

KeywordValue
Gibbs_Energy -2324.291290
inchi InChI=1S/C21H22BClNO3.C7H9N.C7H5O2/c1-26-22(19-14-8-9-15-20(19)23)27-21(25,18-12-6-3-7-13-18)24-16-17-10-4-2-5-11-17;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h2-15,27H,16,24H2,1H3;1-5H,6,8H2;1-5H/t21-;;/m0../s1
inchi InChI=1S/C14H17BClNO2.C14H14NO.C7H5O2/c1-19-15(18,13-9-5-6-10-14(13)16)17-11-12-7-3-2-4-8-12;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h2-10,18H,11,17H2,1H3;1-10H,11,15H2;1-5H
inchikey GDTDPOKJUXGBJV-FGJQBABTSA-N
inchikey CHLUXXNKOSEFEZ-UHFFFAOYSA-N

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